data_16436 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16436 _Entry.Title ; Solution structure of intermediate IIa of Leech-derived tryptase inhibitor, LDTI ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-08-03 _Entry.Accession_date 2009-08-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Pantoja-Uceda . . . 16436 2 Jorge Santoro . . . 16436 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16436 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'NMR Group, Instituto Quimica-Fisica Rocasolano, CSIC' . 16436 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 16436 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16436 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 262 16436 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-01-20 2009-08-03 update BMRB 'complete entry citation' 16436 1 . . 2009-11-18 2009-08-03 original author 'original release' 16436 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16435 'LDTI, apo- form' 16436 BMRB 16437 'LDTI - IIb' 16436 BMRB 16438 'LDTI - IIc' 16436 PDB 2KMO 'BMRB Entry Tracking System' 16436 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16436 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19820233 _Citation.Full_citation . _Citation.Title 'Deciphering the structural basis that guides the oxidative folding of leech-derived tryptase inhibitor.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 284 _Citation.Journal_issue 51 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 35612 _Citation.Page_last 35620 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Pantoja-Uceda . . . 16436 1 2 Joan Arolas . L. . 16436 1 3 Francesc Aviles . X. . 16436 1 4 Jorge Santoro . . . 16436 1 5 Salvador Ventura . . . 16436 1 6 Christian Sommerhoff . P. . 16436 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 16436 1 'protein folding' 16436 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16436 _Assembly.ID 1 _Assembly.Name LDTI_-_IIa _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 LDTI_-_IIa 1 $LDTI_-_IIa A . yes intermediate no no . . . 16436 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 16436 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 16436 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'tryptase inhibitor' 16436 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LDTI_-_IIa _Entity.Sf_category entity _Entity.Sf_framecode LDTI_-_IIa _Entity.Entry_ID 16436 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LDTI_-_IIa _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KKVCACPKILKPVCGSDGRT YANSCIARCNGVSIKSEGSC PTGI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16435 . LDTI . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16436 1 2 no BMRB 16437 . LDTI_-_IIb . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16436 1 3 no BMRB 16438 . LDTI_-_IIc . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16436 1 4 no PDB 1AN1 . "Leech-Derived Tryptase InhibitorTRYPSIN COMPLEX" . . . . . 100.00 46 100.00 100.00 4.55e-21 . . . . 16436 1 5 no PDB 1LDT . "Complex Of Leech-Derived Tryptase Inhibitor With Porcine Trypsin" . . . . . 100.00 46 100.00 100.00 4.55e-21 . . . . 16436 1 6 no PDB 2KMO . "Solution Structure Of Native Leech-Derived Tryptase Inhibitor, Ldti" . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16436 1 7 no PDB 2KMP . "Solution Structure Of Intermeidate Iia Of Leeck-Derived Tryptase Inhibitor, Ldti." . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16436 1 8 no PDB 2KMQ . "Solution Structure Of Intermediate Iib Of Leech-Derived Tryptase Inhibitor, Ldti." . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16436 1 9 no PDB 2KMR . "Solution Structure Of Intermediate Iic Of Leech-Derived Tryptase Inhibitor, Ldti" . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16436 1 10 no GB AAB33769 . "master cell tryptase inhibitor, LDTI [Hirudo medicinalis=medical leeches, Peptide, 46 aa]" . . . . . 100.00 46 100.00 100.00 4.55e-21 . . . . 16436 1 11 no SP P80424 . "RecName: Full=Leech-derived tryptase inhibitor C; Short=LDTI-C; Contains: RecName: Full=Leech-derived tryptase inhibitor B; Sho" . . . . . 100.00 46 100.00 100.00 4.55e-21 . . . . 16436 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'tryptase inhibitor' 16436 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 16436 1 2 . LYS . 16436 1 3 . VAL . 16436 1 4 . CYS . 16436 1 5 . ALA . 16436 1 6 . CYS . 16436 1 7 . PRO . 16436 1 8 . LYS . 16436 1 9 . ILE . 16436 1 10 . LEU . 16436 1 11 . LYS . 16436 1 12 . PRO . 16436 1 13 . VAL . 16436 1 14 . CYS . 16436 1 15 . GLY . 16436 1 16 . SER . 16436 1 17 . ASP . 16436 1 18 . GLY . 16436 1 19 . ARG . 16436 1 20 . THR . 16436 1 21 . TYR . 16436 1 22 . ALA . 16436 1 23 . ASN . 16436 1 24 . SER . 16436 1 25 . CYS . 16436 1 26 . ILE . 16436 1 27 . ALA . 16436 1 28 . ARG . 16436 1 29 . CYS . 16436 1 30 . ASN . 16436 1 31 . GLY . 16436 1 32 . VAL . 16436 1 33 . SER . 16436 1 34 . ILE . 16436 1 35 . LYS . 16436 1 36 . SER . 16436 1 37 . GLU . 16436 1 38 . GLY . 16436 1 39 . SER . 16436 1 40 . CYS . 16436 1 41 . PRO . 16436 1 42 . THR . 16436 1 43 . GLY . 16436 1 44 . ILE . 16436 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 16436 1 . LYS 2 2 16436 1 . VAL 3 3 16436 1 . CYS 4 4 16436 1 . ALA 5 5 16436 1 . CYS 6 6 16436 1 . PRO 7 7 16436 1 . LYS 8 8 16436 1 . ILE 9 9 16436 1 . LEU 10 10 16436 1 . LYS 11 11 16436 1 . PRO 12 12 16436 1 . VAL 13 13 16436 1 . CYS 14 14 16436 1 . GLY 15 15 16436 1 . SER 16 16 16436 1 . ASP 17 17 16436 1 . GLY 18 18 16436 1 . ARG 19 19 16436 1 . THR 20 20 16436 1 . TYR 21 21 16436 1 . ALA 22 22 16436 1 . ASN 23 23 16436 1 . SER 24 24 16436 1 . CYS 25 25 16436 1 . ILE 26 26 16436 1 . ALA 27 27 16436 1 . ARG 28 28 16436 1 . CYS 29 29 16436 1 . ASN 30 30 16436 1 . GLY 31 31 16436 1 . VAL 32 32 16436 1 . SER 33 33 16436 1 . ILE 34 34 16436 1 . LYS 35 35 16436 1 . SER 36 36 16436 1 . GLU 37 37 16436 1 . GLY 38 38 16436 1 . SER 39 39 16436 1 . CYS 40 40 16436 1 . PRO 41 41 16436 1 . THR 42 42 16436 1 . GLY 43 43 16436 1 . ILE 44 44 16436 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16436 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $LDTI_-_IIa . 6421 organism . 'Hirudo medicinalis' 'medicinal leech' . . Eukaryota Metazoa Hirudo medicinalis . . . . . . . . . . . . . . . . . . . . . 16436 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16436 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $LDTI_-_IIa . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pVT102U/a . . . . . . 16436 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16436 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LDTI_-_IIa 'natural abundance' . . 1 $LDTI_-_IIa . . 1.7 . . mM . . . . 16436 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16436 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LDTI_-_IIa 'natural abundance' . . 1 $LDTI_-_IIa . . 1.7 . . mM . . . . 16436 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16436 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 1.7 . pH 16436 1 pressure 1.0 . atm 16436 1 temperature 298 . K 16436 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16436 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16436 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16436 1 processing 16436 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16436 _Software.ID 2 _Software.Name NMRView _Software.Version 5.0.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16436 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16436 2 'peak picking' 16436 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16436 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16436 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16436 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16436 _Software.ID 4 _Software.Name AMBER _Software.Version 9.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16436 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16436 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16436 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16436 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16436 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 16436 1 2 spectrometer_2 Bruker Avance . 600 . . . 16436 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16436 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16436 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16436 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16436 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16436 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16436 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 16436 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16436 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 16436 1 2 '2D 1H-1H COSY' . . . 16436 1 3 '2D 1H-1H NOESY' . . . 16436 1 4 '2D 1H-1H TOCSY' . . . 16436 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRView . . 16436 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 3.940 0.02 . 1 . . . . 1 LYS HA . 16436 1 2 . 1 1 2 2 LYS H H 1 8.629 0.02 . 1 . . . . 2 LYS H . 16436 1 3 . 1 1 2 2 LYS HA H 1 4.345 0.02 . 1 . . . . 2 LYS HA . 16436 1 4 . 1 1 2 2 LYS HB2 H 1 1.662 0.02 . 2 . . . . 2 LYS HB2 . 16436 1 5 . 1 1 2 2 LYS HB3 H 1 1.743 0.02 . 2 . . . . 2 LYS HB3 . 16436 1 6 . 1 1 2 2 LYS HG2 H 1 1.327 0.02 . 2 . . . . 2 LYS HG2 . 16436 1 7 . 1 1 2 2 LYS HG3 H 1 1.361 0.02 . 2 . . . . 2 LYS HG3 . 16436 1 8 . 1 1 3 3 VAL H H 1 8.359 0.02 . 1 . . . . 3 VAL H . 16436 1 9 . 1 1 3 3 VAL HA H 1 4.051 0.02 . 1 . . . . 3 VAL HA . 16436 1 10 . 1 1 3 3 VAL HB H 1 1.969 0.02 . 1 . . . . 3 VAL HB . 16436 1 11 . 1 1 3 3 VAL HG11 H 1 0.858 0.02 . 2 . . . . 3 VAL HG1 . 16436 1 12 . 1 1 3 3 VAL HG12 H 1 0.858 0.02 . 2 . . . . 3 VAL HG1 . 16436 1 13 . 1 1 3 3 VAL HG13 H 1 0.858 0.02 . 2 . . . . 3 VAL HG1 . 16436 1 14 . 1 1 3 3 VAL HG21 H 1 0.880 0.02 . 2 . . . . 3 VAL HG2 . 16436 1 15 . 1 1 3 3 VAL HG22 H 1 0.880 0.02 . 2 . . . . 3 VAL HG2 . 16436 1 16 . 1 1 3 3 VAL HG23 H 1 0.880 0.02 . 2 . . . . 3 VAL HG2 . 16436 1 17 . 1 1 4 4 CYS H H 1 8.384 0.02 . 1 . . . . 4 CYS H . 16436 1 18 . 1 1 4 4 CYS HA H 1 4.416 0.02 . 1 . . . . 4 CYS HA . 16436 1 19 . 1 1 4 4 CYS HB2 H 1 2.833 0.02 . 2 . . . . 4 CYS HB2 . 16436 1 20 . 1 1 4 4 CYS HB3 H 1 2.833 0.02 . 2 . . . . 4 CYS HB3 . 16436 1 21 . 1 1 5 5 ALA H H 1 8.373 0.02 . 1 . . . . 5 ALA H . 16436 1 22 . 1 1 5 5 ALA HA H 1 4.400 0.02 . 1 . . . . 5 ALA HA . 16436 1 23 . 1 1 5 5 ALA HB1 H 1 1.276 0.02 . 1 . . . . 5 ALA HB . 16436 1 24 . 1 1 5 5 ALA HB2 H 1 1.276 0.02 . 1 . . . . 5 ALA HB . 16436 1 25 . 1 1 5 5 ALA HB3 H 1 1.276 0.02 . 1 . . . . 5 ALA HB . 16436 1 26 . 1 1 6 6 CYS H H 1 8.110 0.02 . 1 . . . . 6 CYS H . 16436 1 27 . 1 1 6 6 CYS HA H 1 5.098 0.02 . 1 . . . . 6 CYS HA . 16436 1 28 . 1 1 6 6 CYS HB2 H 1 2.999 0.02 . 2 . . . . 6 CYS HB2 . 16436 1 29 . 1 1 6 6 CYS HB3 H 1 2.628 0.02 . 2 . . . . 6 CYS HB3 . 16436 1 30 . 1 1 7 7 PRO HA H 1 4.427 0.02 . 1 . . . . 7 PRO HA . 16436 1 31 . 1 1 7 7 PRO HB2 H 1 1.732 0.02 . 2 . . . . 7 PRO HB2 . 16436 1 32 . 1 1 7 7 PRO HB3 H 1 2.326 0.02 . 2 . . . . 7 PRO HB3 . 16436 1 33 . 1 1 7 7 PRO HD2 H 1 3.480 0.02 . 2 . . . . 7 PRO HD2 . 16436 1 34 . 1 1 7 7 PRO HD3 H 1 3.907 0.02 . 2 . . . . 7 PRO HD3 . 16436 1 35 . 1 1 7 7 PRO HG2 H 1 1.959 0.02 . 2 . . . . 7 PRO HG2 . 16436 1 36 . 1 1 7 7 PRO HG3 H 1 2.021 0.02 . 2 . . . . 7 PRO HG3 . 16436 1 37 . 1 1 8 8 LYS H H 1 8.660 0.02 . 1 . . . . 8 LYS H . 16436 1 38 . 1 1 8 8 LYS HA H 1 4.229 0.02 . 1 . . . . 8 LYS HA . 16436 1 39 . 1 1 8 8 LYS HB2 H 1 1.832 0.02 . 2 . . . . 8 LYS HB2 . 16436 1 40 . 1 1 8 8 LYS HB3 H 1 1.597 0.02 . 2 . . . . 8 LYS HB3 . 16436 1 41 . 1 1 8 8 LYS HD2 H 1 1.603 0.02 . 2 . . . . 8 LYS HD2 . 16436 1 42 . 1 1 8 8 LYS HD3 H 1 1.603 0.02 . 2 . . . . 8 LYS HD3 . 16436 1 43 . 1 1 8 8 LYS HE2 H 1 2.889 0.02 . 2 . . . . 8 LYS HE2 . 16436 1 44 . 1 1 8 8 LYS HE3 H 1 2.889 0.02 . 2 . . . . 8 LYS HE3 . 16436 1 45 . 1 1 8 8 LYS HG2 H 1 1.316 0.02 . 2 . . . . 8 LYS HG2 . 16436 1 46 . 1 1 8 8 LYS HG3 H 1 1.408 0.02 . 2 . . . . 8 LYS HG3 . 16436 1 47 . 1 1 9 9 ILE H H 1 6.860 0.02 . 1 . . . . 9 ILE H . 16436 1 48 . 1 1 9 9 ILE HA H 1 4.076 0.02 . 1 . . . . 9 ILE HA . 16436 1 49 . 1 1 9 9 ILE HB H 1 1.603 0.02 . 1 . . . . 9 ILE HB . 16436 1 50 . 1 1 9 9 ILE HD11 H 1 0.813 0.02 . 1 . . . . 9 ILE HD1 . 16436 1 51 . 1 1 9 9 ILE HD12 H 1 0.813 0.02 . 1 . . . . 9 ILE HD1 . 16436 1 52 . 1 1 9 9 ILE HD13 H 1 0.813 0.02 . 1 . . . . 9 ILE HD1 . 16436 1 53 . 1 1 9 9 ILE HG12 H 1 1.351 0.02 . 2 . . . . 9 ILE HG12 . 16436 1 54 . 1 1 9 9 ILE HG13 H 1 0.993 0.02 . 2 . . . . 9 ILE HG13 . 16436 1 55 . 1 1 9 9 ILE HG21 H 1 0.803 0.02 . 1 . . . . 9 ILE HG2 . 16436 1 56 . 1 1 9 9 ILE HG22 H 1 0.803 0.02 . 1 . . . . 9 ILE HG2 . 16436 1 57 . 1 1 9 9 ILE HG23 H 1 0.803 0.02 . 1 . . . . 9 ILE HG2 . 16436 1 58 . 1 1 10 10 LEU H H 1 8.603 0.02 . 1 . . . . 10 LEU H . 16436 1 59 . 1 1 10 10 LEU HA H 1 4.618 0.02 . 1 . . . . 10 LEU HA . 16436 1 60 . 1 1 10 10 LEU HB2 H 1 1.747 0.02 . 2 . . . . 10 LEU HB2 . 16436 1 61 . 1 1 10 10 LEU HB3 H 1 1.747 0.02 . 2 . . . . 10 LEU HB3 . 16436 1 62 . 1 1 10 10 LEU HD11 H 1 0.941 0.02 . 2 . . . . 10 LEU HD1 . 16436 1 63 . 1 1 10 10 LEU HD12 H 1 0.941 0.02 . 2 . . . . 10 LEU HD1 . 16436 1 64 . 1 1 10 10 LEU HD13 H 1 0.941 0.02 . 2 . . . . 10 LEU HD1 . 16436 1 65 . 1 1 10 10 LEU HD21 H 1 0.855 0.02 . 2 . . . . 10 LEU HD2 . 16436 1 66 . 1 1 10 10 LEU HD22 H 1 0.855 0.02 . 2 . . . . 10 LEU HD2 . 16436 1 67 . 1 1 10 10 LEU HD23 H 1 0.855 0.02 . 2 . . . . 10 LEU HD2 . 16436 1 68 . 1 1 10 10 LEU HG H 1 1.417 0.02 . 1 . . . . 10 LEU HG . 16436 1 69 . 1 1 11 11 LYS H H 1 8.814 0.02 . 1 . . . . 11 LYS H . 16436 1 70 . 1 1 11 11 LYS HA H 1 4.533 0.02 . 1 . . . . 11 LYS HA . 16436 1 71 . 1 1 11 11 LYS HB2 H 1 1.559 0.02 . 2 . . . . 11 LYS HB2 . 16436 1 72 . 1 1 11 11 LYS HB3 H 1 1.778 0.02 . 2 . . . . 11 LYS HB3 . 16436 1 73 . 1 1 11 11 LYS HE2 H 1 2.929 0.02 . 2 . . . . 11 LYS HE2 . 16436 1 74 . 1 1 11 11 LYS HE3 H 1 2.929 0.02 . 2 . . . . 11 LYS HE3 . 16436 1 75 . 1 1 11 11 LYS HG2 H 1 1.351 0.02 . 2 . . . . 11 LYS HG2 . 16436 1 76 . 1 1 11 11 LYS HG3 H 1 1.660 0.02 . 2 . . . . 11 LYS HG3 . 16436 1 77 . 1 1 12 12 PRO HA H 1 4.570 0.02 . 1 . . . . 12 PRO HA . 16436 1 78 . 1 1 12 12 PRO HB2 H 1 1.857 0.02 . 2 . . . . 12 PRO HB2 . 16436 1 79 . 1 1 12 12 PRO HB3 H 1 1.820 0.02 . 2 . . . . 12 PRO HB3 . 16436 1 80 . 1 1 12 12 PRO HD2 H 1 3.601 0.02 . 2 . . . . 12 PRO HD2 . 16436 1 81 . 1 1 12 12 PRO HD3 H 1 3.328 0.02 . 2 . . . . 12 PRO HD3 . 16436 1 82 . 1 1 12 12 PRO HG2 H 1 1.461 0.02 . 2 . . . . 12 PRO HG2 . 16436 1 83 . 1 1 12 12 PRO HG3 H 1 2.007 0.02 . 2 . . . . 12 PRO HG3 . 16436 1 84 . 1 1 13 13 VAL H H 1 8.283 0.02 . 1 . . . . 13 VAL H . 16436 1 85 . 1 1 13 13 VAL HA H 1 4.672 0.02 . 1 . . . . 13 VAL HA . 16436 1 86 . 1 1 13 13 VAL HB H 1 2.118 0.02 . 1 . . . . 13 VAL HB . 16436 1 87 . 1 1 13 13 VAL HG11 H 1 0.926 0.02 . 2 . . . . 13 VAL HG1 . 16436 1 88 . 1 1 13 13 VAL HG12 H 1 0.926 0.02 . 2 . . . . 13 VAL HG1 . 16436 1 89 . 1 1 13 13 VAL HG13 H 1 0.926 0.02 . 2 . . . . 13 VAL HG1 . 16436 1 90 . 1 1 13 13 VAL HG21 H 1 0.533 0.02 . 2 . . . . 13 VAL HG2 . 16436 1 91 . 1 1 13 13 VAL HG22 H 1 0.533 0.02 . 2 . . . . 13 VAL HG2 . 16436 1 92 . 1 1 13 13 VAL HG23 H 1 0.533 0.02 . 2 . . . . 13 VAL HG2 . 16436 1 93 . 1 1 14 14 CYS H H 1 8.695 0.02 . 1 . . . . 14 CYS H . 16436 1 94 . 1 1 14 14 CYS HA H 1 5.205 0.02 . 1 . . . . 14 CYS HA . 16436 1 95 . 1 1 14 14 CYS HB2 H 1 2.555 0.02 . 2 . . . . 14 CYS HB2 . 16436 1 96 . 1 1 14 14 CYS HB3 H 1 3.087 0.02 . 2 . . . . 14 CYS HB3 . 16436 1 97 . 1 1 15 15 GLY H H 1 9.670 0.02 . 1 . . . . 15 GLY H . 16436 1 98 . 1 1 15 15 GLY HA2 H 1 4.754 0.02 . 2 . . . . 15 GLY HA2 . 16436 1 99 . 1 1 15 15 GLY HA3 H 1 4.109 0.02 . 2 . . . . 15 GLY HA3 . 16436 1 100 . 1 1 16 16 SER H H 1 9.001 0.02 . 1 . . . . 16 SER H . 16436 1 101 . 1 1 16 16 SER HA H 1 3.982 0.02 . 1 . . . . 16 SER HA . 16436 1 102 . 1 1 16 16 SER HB2 H 1 3.756 0.02 . 2 . . . . 16 SER HB2 . 16436 1 103 . 1 1 16 16 SER HB3 H 1 3.756 0.02 . 2 . . . . 16 SER HB3 . 16436 1 104 . 1 1 17 17 ASP H H 1 8.114 0.02 . 1 . . . . 17 ASP H . 16436 1 105 . 1 1 17 17 ASP HA H 1 4.524 0.02 . 1 . . . . 17 ASP HA . 16436 1 106 . 1 1 17 17 ASP HB2 H 1 3.089 0.02 . 2 . . . . 17 ASP HB2 . 16436 1 107 . 1 1 17 17 ASP HB3 H 1 2.740 0.02 . 2 . . . . 17 ASP HB3 . 16436 1 108 . 1 1 18 18 GLY H H 1 8.360 0.02 . 1 . . . . 18 GLY H . 16436 1 109 . 1 1 18 18 GLY HA2 H 1 3.698 0.02 . 2 . . . . 18 GLY HA2 . 16436 1 110 . 1 1 18 18 GLY HA3 H 1 4.025 0.02 . 2 . . . . 18 GLY HA3 . 16436 1 111 . 1 1 19 19 ARG H H 1 7.439 0.02 . 1 . . . . 19 ARG H . 16436 1 112 . 1 1 19 19 ARG HA H 1 4.398 0.02 . 1 . . . . 19 ARG HA . 16436 1 113 . 1 1 19 19 ARG HB2 H 1 1.635 0.02 . 2 . . . . 19 ARG HB2 . 16436 1 114 . 1 1 19 19 ARG HB3 H 1 1.300 0.02 . 2 . . . . 19 ARG HB3 . 16436 1 115 . 1 1 19 19 ARG HD2 H 1 2.960 0.02 . 2 . . . . 19 ARG HD2 . 16436 1 116 . 1 1 19 19 ARG HD3 H 1 2.991 0.02 . 2 . . . . 19 ARG HD3 . 16436 1 117 . 1 1 19 19 ARG HG2 H 1 1.186 0.02 . 2 . . . . 19 ARG HG2 . 16436 1 118 . 1 1 19 19 ARG HG3 H 1 1.186 0.02 . 2 . . . . 19 ARG HG3 . 16436 1 119 . 1 1 20 20 THR H H 1 8.292 0.02 . 1 . . . . 20 THR H . 16436 1 120 . 1 1 20 20 THR HA H 1 4.950 0.02 . 1 . . . . 20 THR HA . 16436 1 121 . 1 1 20 20 THR HB H 1 3.822 0.02 . 1 . . . . 20 THR HB . 16436 1 122 . 1 1 20 20 THR HG21 H 1 1.078 0.02 . 1 . . . . 20 THR HG2 . 16436 1 123 . 1 1 20 20 THR HG22 H 1 1.078 0.02 . 1 . . . . 20 THR HG2 . 16436 1 124 . 1 1 20 20 THR HG23 H 1 1.078 0.02 . 1 . . . . 20 THR HG2 . 16436 1 125 . 1 1 21 21 TYR H H 1 9.153 0.02 . 1 . . . . 21 TYR H . 16436 1 126 . 1 1 21 21 TYR HA H 1 4.548 0.02 . 1 . . . . 21 TYR HA . 16436 1 127 . 1 1 21 21 TYR HB2 H 1 2.405 0.02 . 2 . . . . 21 TYR HB2 . 16436 1 128 . 1 1 21 21 TYR HB3 H 1 2.813 0.02 . 2 . . . . 21 TYR HB3 . 16436 1 129 . 1 1 21 21 TYR HD1 H 1 7.043 0.02 . 1 . . . . 21 TYR HD1 . 16436 1 130 . 1 1 21 21 TYR HD2 H 1 7.043 0.02 . 1 . . . . 21 TYR HD2 . 16436 1 131 . 1 1 21 21 TYR HE1 H 1 6.893 0.02 . 1 . . . . 21 TYR HE1 . 16436 1 132 . 1 1 21 21 TYR HE2 H 1 6.893 0.02 . 1 . . . . 21 TYR HE2 . 16436 1 133 . 1 1 22 22 ALA H H 1 8.884 0.02 . 1 . . . . 22 ALA H . 16436 1 134 . 1 1 22 22 ALA HA H 1 3.858 0.02 . 1 . . . . 22 ALA HA . 16436 1 135 . 1 1 22 22 ALA HB1 H 1 1.382 0.02 . 1 . . . . 22 ALA HB . 16436 1 136 . 1 1 22 22 ALA HB2 H 1 1.382 0.02 . 1 . . . . 22 ALA HB . 16436 1 137 . 1 1 22 22 ALA HB3 H 1 1.382 0.02 . 1 . . . . 22 ALA HB . 16436 1 138 . 1 1 23 23 ASN H H 1 7.112 0.02 . 1 . . . . 23 ASN H . 16436 1 139 . 1 1 23 23 ASN HA H 1 4.904 0.02 . 1 . . . . 23 ASN HA . 16436 1 140 . 1 1 23 23 ASN HB2 H 1 2.988 0.02 . 2 . . . . 23 ASN HB2 . 16436 1 141 . 1 1 23 23 ASN HB3 H 1 3.359 0.02 . 2 . . . . 23 ASN HB3 . 16436 1 142 . 1 1 23 23 ASN HD21 H 1 6.861 0.02 . 2 . . . . 23 ASN HD21 . 16436 1 143 . 1 1 23 23 ASN HD22 H 1 6.449 0.02 . 2 . . . . 23 ASN HD22 . 16436 1 144 . 1 1 24 24 SER H H 1 9.338 0.02 . 1 . . . . 24 SER H . 16436 1 145 . 1 1 24 24 SER HA H 1 3.904 0.02 . 1 . . . . 24 SER HA . 16436 1 146 . 1 1 25 25 CYS H H 1 8.018 0.02 . 1 . . . . 25 CYS H . 16436 1 147 . 1 1 25 25 CYS HA H 1 4.224 0.02 . 1 . . . . 25 CYS HA . 16436 1 148 . 1 1 25 25 CYS HB2 H 1 3.038 0.02 . 2 . . . . 25 CYS HB2 . 16436 1 149 . 1 1 25 25 CYS HB3 H 1 3.366 0.02 . 2 . . . . 25 CYS HB3 . 16436 1 150 . 1 1 26 26 ILE H H 1 8.121 0.02 . 1 . . . . 26 ILE H . 16436 1 151 . 1 1 26 26 ILE HA H 1 3.555 0.02 . 1 . . . . 26 ILE HA . 16436 1 152 . 1 1 26 26 ILE HB H 1 1.787 0.02 . 1 . . . . 26 ILE HB . 16436 1 153 . 1 1 26 26 ILE HG12 H 1 1.123 0.02 . 2 . . . . 26 ILE HG12 . 16436 1 154 . 1 1 26 26 ILE HG13 H 1 1.123 0.02 . 2 . . . . 26 ILE HG13 . 16436 1 155 . 1 1 26 26 ILE HG21 H 1 0.906 0.02 . 1 . . . . 26 ILE HG2 . 16436 1 156 . 1 1 26 26 ILE HG22 H 1 0.906 0.02 . 1 . . . . 26 ILE HG2 . 16436 1 157 . 1 1 26 26 ILE HG23 H 1 0.906 0.02 . 1 . . . . 26 ILE HG2 . 16436 1 158 . 1 1 27 27 ALA H H 1 7.235 0.02 . 1 . . . . 27 ALA H . 16436 1 159 . 1 1 27 27 ALA HA H 1 2.789 0.02 . 1 . . . . 27 ALA HA . 16436 1 160 . 1 1 27 27 ALA HB1 H 1 0.871 0.02 . 1 . . . . 27 ALA HB . 16436 1 161 . 1 1 27 27 ALA HB2 H 1 0.871 0.02 . 1 . . . . 27 ALA HB . 16436 1 162 . 1 1 27 27 ALA HB3 H 1 0.871 0.02 . 1 . . . . 27 ALA HB . 16436 1 163 . 1 1 28 28 ARG H H 1 7.934 0.02 . 1 . . . . 28 ARG H . 16436 1 164 . 1 1 28 28 ARG HA H 1 3.992 0.02 . 1 . . . . 28 ARG HA . 16436 1 165 . 1 1 28 28 ARG HB2 H 1 1.939 0.02 . 2 . . . . 28 ARG HB2 . 16436 1 166 . 1 1 28 28 ARG HB3 H 1 1.939 0.02 . 2 . . . . 28 ARG HB3 . 16436 1 167 . 1 1 28 28 ARG HD2 H 1 3.151 0.02 . 2 . . . . 28 ARG HD2 . 16436 1 168 . 1 1 28 28 ARG HD3 H 1 3.151 0.02 . 2 . . . . 28 ARG HD3 . 16436 1 169 . 1 1 28 28 ARG HE H 1 7.120 0.02 . 1 . . . . 28 ARG HE . 16436 1 170 . 1 1 28 28 ARG HG2 H 1 1.727 0.02 . 2 . . . . 28 ARG HG2 . 16436 1 171 . 1 1 28 28 ARG HG3 H 1 1.606 0.02 . 2 . . . . 28 ARG HG3 . 16436 1 172 . 1 1 29 29 CYS H H 1 8.485 0.02 . 1 . . . . 29 CYS H . 16436 1 173 . 1 1 29 29 CYS HA H 1 4.181 0.02 . 1 . . . . 29 CYS HA . 16436 1 174 . 1 1 29 29 CYS HB2 H 1 3.013 0.02 . 2 . . . . 29 CYS HB2 . 16436 1 175 . 1 1 29 29 CYS HB3 H 1 2.949 0.02 . 2 . . . . 29 CYS HB3 . 16436 1 176 . 1 1 30 30 ASN H H 1 7.464 0.02 . 1 . . . . 30 ASN H . 16436 1 177 . 1 1 30 30 ASN HA H 1 4.667 0.02 . 1 . . . . 30 ASN HA . 16436 1 178 . 1 1 30 30 ASN HB2 H 1 2.443 0.02 . 2 . . . . 30 ASN HB2 . 16436 1 179 . 1 1 30 30 ASN HB3 H 1 2.815 0.02 . 2 . . . . 30 ASN HB3 . 16436 1 180 . 1 1 30 30 ASN HD21 H 1 7.285 0.02 . 2 . . . . 30 ASN HD21 . 16436 1 181 . 1 1 30 30 ASN HD22 H 1 7.424 0.02 . 2 . . . . 30 ASN HD22 . 16436 1 182 . 1 1 31 31 GLY H H 1 7.884 0.02 . 1 . . . . 31 GLY H . 16436 1 183 . 1 1 31 31 GLY HA2 H 1 3.738 0.02 . 2 . . . . 31 GLY HA2 . 16436 1 184 . 1 1 31 31 GLY HA3 H 1 3.929 0.02 . 2 . . . . 31 GLY HA3 . 16436 1 185 . 1 1 32 32 VAL H H 1 7.270 0.02 . 1 . . . . 32 VAL H . 16436 1 186 . 1 1 32 32 VAL HA H 1 4.228 0.02 . 1 . . . . 32 VAL HA . 16436 1 187 . 1 1 32 32 VAL HB H 1 1.876 0.02 . 1 . . . . 32 VAL HB . 16436 1 188 . 1 1 32 32 VAL HG11 H 1 0.878 0.02 . 2 . . . . 32 VAL HG1 . 16436 1 189 . 1 1 32 32 VAL HG12 H 1 0.878 0.02 . 2 . . . . 32 VAL HG1 . 16436 1 190 . 1 1 32 32 VAL HG13 H 1 0.878 0.02 . 2 . . . . 32 VAL HG1 . 16436 1 191 . 1 1 32 32 VAL HG21 H 1 0.612 0.02 . 2 . . . . 32 VAL HG2 . 16436 1 192 . 1 1 32 32 VAL HG22 H 1 0.612 0.02 . 2 . . . . 32 VAL HG2 . 16436 1 193 . 1 1 32 32 VAL HG23 H 1 0.612 0.02 . 2 . . . . 32 VAL HG2 . 16436 1 194 . 1 1 33 33 SER H H 1 8.048 0.02 . 1 . . . . 33 SER H . 16436 1 195 . 1 1 33 33 SER HA H 1 4.410 0.02 . 1 . . . . 33 SER HA . 16436 1 196 . 1 1 33 33 SER HB2 H 1 3.800 0.02 . 2 . . . . 33 SER HB2 . 16436 1 197 . 1 1 33 33 SER HB3 H 1 3.780 0.02 . 2 . . . . 33 SER HB3 . 16436 1 198 . 1 1 34 34 ILE H H 1 8.571 0.02 . 1 . . . . 34 ILE H . 16436 1 199 . 1 1 34 34 ILE HA H 1 3.879 0.02 . 1 . . . . 34 ILE HA . 16436 1 200 . 1 1 34 34 ILE HB H 1 1.764 0.02 . 1 . . . . 34 ILE HB . 16436 1 201 . 1 1 34 34 ILE HD11 H 1 0.658 0.02 . 1 . . . . 34 ILE HD1 . 16436 1 202 . 1 1 34 34 ILE HD12 H 1 0.658 0.02 . 1 . . . . 34 ILE HD1 . 16436 1 203 . 1 1 34 34 ILE HD13 H 1 0.658 0.02 . 1 . . . . 34 ILE HD1 . 16436 1 204 . 1 1 34 34 ILE HG12 H 1 1.382 0.02 . 2 . . . . 34 ILE HG12 . 16436 1 205 . 1 1 34 34 ILE HG13 H 1 0.940 0.02 . 2 . . . . 34 ILE HG13 . 16436 1 206 . 1 1 34 34 ILE HG21 H 1 0.775 0.02 . 1 . . . . 34 ILE HG2 . 16436 1 207 . 1 1 34 34 ILE HG22 H 1 0.775 0.02 . 1 . . . . 34 ILE HG2 . 16436 1 208 . 1 1 34 34 ILE HG23 H 1 0.775 0.02 . 1 . . . . 34 ILE HG2 . 16436 1 209 . 1 1 35 35 LYS H H 1 9.176 0.02 . 1 . . . . 35 LYS H . 16436 1 210 . 1 1 35 35 LYS HA H 1 4.251 0.02 . 1 . . . . 35 LYS HA . 16436 1 211 . 1 1 35 35 LYS HB2 H 1 1.387 0.02 . 2 . . . . 35 LYS HB2 . 16436 1 212 . 1 1 35 35 LYS HB3 H 1 1.595 0.02 . 2 . . . . 35 LYS HB3 . 16436 1 213 . 1 1 35 35 LYS HD2 H 1 1.253 0.02 . 2 . . . . 35 LYS HD2 . 16436 1 214 . 1 1 35 35 LYS HD3 H 1 1.297 0.02 . 2 . . . . 35 LYS HD3 . 16436 1 215 . 1 1 36 36 SER H H 1 7.744 0.02 . 1 . . . . 36 SER H . 16436 1 216 . 1 1 36 36 SER HA H 1 4.508 0.02 . 1 . . . . 36 SER HA . 16436 1 217 . 1 1 36 36 SER HB2 H 1 3.833 0.02 . 2 . . . . 36 SER HB2 . 16436 1 218 . 1 1 36 36 SER HB3 H 1 3.781 0.02 . 2 . . . . 36 SER HB3 . 16436 1 219 . 1 1 37 37 GLU H H 1 8.612 0.02 . 1 . . . . 37 GLU H . 16436 1 220 . 1 1 37 37 GLU HA H 1 4.314 0.02 . 1 . . . . 37 GLU HA . 16436 1 221 . 1 1 37 37 GLU HB2 H 1 2.165 0.02 . 2 . . . . 37 GLU HB2 . 16436 1 222 . 1 1 37 37 GLU HB3 H 1 1.925 0.02 . 2 . . . . 37 GLU HB3 . 16436 1 223 . 1 1 37 37 GLU HG2 H 1 2.513 0.02 . 2 . . . . 37 GLU HG2 . 16436 1 224 . 1 1 37 37 GLU HG3 H 1 2.417 0.02 . 2 . . . . 37 GLU HG3 . 16436 1 225 . 1 1 38 38 GLY H H 1 8.008 0.02 . 1 . . . . 38 GLY H . 16436 1 226 . 1 1 38 38 GLY HA2 H 1 3.489 0.02 . 2 . . . . 38 GLY HA2 . 16436 1 227 . 1 1 38 38 GLY HA3 H 1 4.234 0.02 . 2 . . . . 38 GLY HA3 . 16436 1 228 . 1 1 39 39 SER H H 1 7.780 0.02 . 1 . . . . 39 SER H . 16436 1 229 . 1 1 39 39 SER HA H 1 4.109 0.02 . 1 . . . . 39 SER HA . 16436 1 230 . 1 1 39 39 SER HB2 H 1 3.699 0.02 . 2 . . . . 39 SER HB2 . 16436 1 231 . 1 1 39 39 SER HB3 H 1 3.660 0.02 . 2 . . . . 39 SER HB3 . 16436 1 232 . 1 1 40 40 CYS H H 1 8.402 0.02 . 1 . . . . 40 CYS H . 16436 1 233 . 1 1 40 40 CYS HA H 1 4.627 0.02 . 1 . . . . 40 CYS HA . 16436 1 234 . 1 1 40 40 CYS HB2 H 1 2.442 0.02 . 2 . . . . 40 CYS HB2 . 16436 1 235 . 1 1 40 40 CYS HB3 H 1 3.040 0.02 . 2 . . . . 40 CYS HB3 . 16436 1 236 . 1 1 41 41 PRO HA H 1 4.408 0.02 . 1 . . . . 41 PRO HA . 16436 1 237 . 1 1 41 41 PRO HB2 H 1 2.226 0.02 . 2 . . . . 41 PRO HB2 . 16436 1 238 . 1 1 41 41 PRO HB3 H 1 1.860 0.02 . 2 . . . . 41 PRO HB3 . 16436 1 239 . 1 1 41 41 PRO HD2 H 1 3.591 0.02 . 2 . . . . 41 PRO HD2 . 16436 1 240 . 1 1 41 41 PRO HD3 H 1 3.697 0.02 . 2 . . . . 41 PRO HD3 . 16436 1 241 . 1 1 41 41 PRO HG2 H 1 1.959 0.02 . 2 . . . . 41 PRO HG2 . 16436 1 242 . 1 1 41 41 PRO HG3 H 1 1.959 0.02 . 2 . . . . 41 PRO HG3 . 16436 1 243 . 1 1 42 42 THR H H 1 8.192 0.02 . 1 . . . . 42 THR H . 16436 1 244 . 1 1 42 42 THR HA H 1 4.182 0.02 . 1 . . . . 42 THR HA . 16436 1 245 . 1 1 42 42 THR HB H 1 4.110 0.02 . 1 . . . . 42 THR HB . 16436 1 246 . 1 1 42 42 THR HG21 H 1 1.126 0.02 . 1 . . . . 42 THR HG2 . 16436 1 247 . 1 1 42 42 THR HG22 H 1 1.126 0.02 . 1 . . . . 42 THR HG2 . 16436 1 248 . 1 1 42 42 THR HG23 H 1 1.126 0.02 . 1 . . . . 42 THR HG2 . 16436 1 249 . 1 1 43 43 GLY H H 1 8.302 0.02 . 1 . . . . 43 GLY H . 16436 1 250 . 1 1 43 43 GLY HA2 H 1 3.900 0.02 . 2 . . . . 43 GLY HA2 . 16436 1 251 . 1 1 43 43 GLY HA3 H 1 3.900 0.02 . 2 . . . . 43 GLY HA3 . 16436 1 252 . 1 1 44 44 ILE H H 1 7.939 0.02 . 1 . . . . 44 ILE H . 16436 1 253 . 1 1 44 44 ILE HA H 1 4.235 0.02 . 1 . . . . 44 ILE HA . 16436 1 254 . 1 1 44 44 ILE HB H 1 1.847 0.02 . 1 . . . . 44 ILE HB . 16436 1 255 . 1 1 44 44 ILE HD11 H 1 0.774 0.02 . 1 . . . . 44 ILE HD1 . 16436 1 256 . 1 1 44 44 ILE HD12 H 1 0.774 0.02 . 1 . . . . 44 ILE HD1 . 16436 1 257 . 1 1 44 44 ILE HD13 H 1 0.774 0.02 . 1 . . . . 44 ILE HD1 . 16436 1 258 . 1 1 44 44 ILE HG12 H 1 1.343 0.02 . 2 . . . . 44 ILE HG12 . 16436 1 259 . 1 1 44 44 ILE HG13 H 1 1.123 0.02 . 2 . . . . 44 ILE HG13 . 16436 1 260 . 1 1 44 44 ILE HG21 H 1 0.845 0.02 . 1 . . . . 44 ILE HG2 . 16436 1 261 . 1 1 44 44 ILE HG22 H 1 0.845 0.02 . 1 . . . . 44 ILE HG2 . 16436 1 262 . 1 1 44 44 ILE HG23 H 1 0.845 0.02 . 1 . . . . 44 ILE HG2 . 16436 1 stop_ save_